Hi Layla and Paolo, many thanks for your kind and detailed replies. I will then consider other possibilites and approaches to my problem.
With best regards, Juanma 2014-09-19 7:28 GMT-04:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>: > On Thu, 2014-09-18 at 20:16 -0400, Juan Manuel Ortiz S?nchez wrote: > > > My question is if Quantum Espresso can tell Plumed to perform the > > metadynamics exploration on a Excited Electronic State, rather than on > > the Ground State. From what I saw in the documentation, it seems it > > can't be done, but I would like some confirmation. > > it could be done if QE could compute forces on an electronic excited > state. This is unfortunately not possible in general > > Paolo > > > Many thanks in advance! > > > > > > With best regards, > > > > > > -- > > Juan Manuel Ortiz S?nchez, Ph. D. > > Postdoctoral Researcher, Prof. David Coker's Group > > Department of Chemistry > > Boston University > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Juan Manuel Ortiz S?nchez, Ph. D. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140919/b8df56c0/attachment.html
